4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol

C17H27N3OS — CID 135653621

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CC(CC)CCCC
InChIInChI=1S/C17H27N3OS/c1-5-7-8-13(6-2)9-20-10-14(21)15(16(20)18)17-19-11(3)12(4)22-17/h13,18,21H,5-10H2,1-4H3/b18-16-
InChIKeyGTFKMKFTQDRIBA-VLGSPTGOSA-N
MW321.49 g/mol
LogP4.54
Rot. Bonds7

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol

4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135653621) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135653621
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CC(CC)CCCC
InChIInChI=1S/C17H27N3OS/c1-5-7-8-13(6-2)9-20-10-14(21)15(16(20)18)17-19-11(3)12(4)22-17/h13,18,21H,5-10H2,1-4H3/b18-16-
InChIKeyGTFKMKFTQDRIBA-VLGSPTGOSA-N
XLogP4.54
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol (CID 135653621) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CC(CC)CCCC.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is GTFKMKFTQDRIBA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-5-7-8-13(6-2)9-20-10-14(21)15(16(20)18)17-19-11(3)12(4)22-17/h13,18,21H,5-10H2,1-4H3/b18-16-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 321.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-ethylhexyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).